(2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate

C49H50N3O3+ — CID 123414678

IUPAC(2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
SMILESCCC(c1ccc(Cn2c3ccc(-[n+]4ccccc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC(C)(O)CC
InChIInChI=1S/C49H50N3O3/c1-6-41(49(5,8-3)47(53)55-33-48(4,54)7-2)35-23-21-34(22-24-35)32-51-42-27-25-37(50-29-15-10-16-30-50)31-40(42)38-26-28-44-45(46(38)51)39-19-13-14-20-43(39)52(44)36-17-11-9-12-18-36/h9-31,41,54H,6-8,32-33H2,1-5H3/q+1
InChIKeyFXSQLBRLXWFAGK-UHFFFAOYSA-N
MW728.96 g/mol
LogP10.83
Rot. Bonds12

About (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate

(2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate (PubChem CID 123414678) has the molecular formula C49H50N3O3+ and a molecular weight of 728.96 g/mol. Its IUPAC name is (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate.

Molecular Properties

Compound Name(2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
PubChem CID123414678
Molecular FormulaC49H50N3O3+
Molecular Weight728.96 g/mol
Exact Mass728.38
IUPAC Name(2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
SMILESCCC(c1ccc(Cn2c3ccc(-[n+]4ccccc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC(C)(O)CC
InChIInChI=1S/C49H50N3O3/c1-6-41(49(5,8-3)47(53)55-33-48(4,54)7-2)35-23-21-34(22-24-35)32-51-42-27-25-37(50-29-15-10-16-30-50)31-40(42)38-26-28-44-45(46(38)51)39-19-13-14-20-43(39)52(44)36-17-11-9-12-18-36/h9-31,41,54H,6-8,32-33H2,1-5H3/q+1
InChIKeyFXSQLBRLXWFAGK-UHFFFAOYSA-N
XLogP10.83
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
The IUPAC name of (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate (CID 123414678) is (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate.
What is the SMILES notation for (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
The canonical SMILES for (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate is CCC(c1ccc(Cn2c3ccc(-[n+]4ccccc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC(C)(O)CC.
What is the InChIKey of (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
The InChIKey is FXSQLBRLXWFAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N3O3/c1-6-41(49(5,8-3)47(53)55-33-48(4,54)7-2)35-23-21-34(22-24-35)32-51-42-27-25-37(50-29-15-10-16-30-50)31-40(42)38-26-28-44-45(46(38)51)39-19-13-14-20-43(39)52(44)36-17-11-9-12-18-36/h9-31,41,54H,6-8,32-33H2,1-5H3/q+1.
What are the key properties of (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?
(2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate has a molecular weight of 728.96 g/mol, XLogP of 10.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylbutyl) 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate is sourced from PubChem (CID 123414678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).